1-(1H-imidazol-4-ylmethyl)-4-(1H-indole-6-carbonyl)-1,4-diazepan-6-ol

• ChemBase编号: 338631
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: N1(C(=O)c2cc3[nH]ccc3cc2)CC(CN(Cc2nc[nH]c2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)c1ccc2c(c1)[nH]cc2)Cc1c[nH]cn1
• InChI: InChI=1S/C18H21N5O2/c24-16-10-22(9-15-8-19-12-21-15)5-6-23(11-16)18(25)14-2-1-13-3-4-20-17(13)7-14/h1-4,7-8,12,16,20,24H,5-6,9-11H2,(H,19,21)
• InChIKey: CNZLMVCSDWNWKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-imidazol-4-ylmethyl)-4-(1H-indole-6-carbonyl)-1,4-diazepan-6-ol
• IUPAC传统名: 1-(1H-imidazol-4-ylmethyl)-4-(1H-indole-6-carbonyl)-1,4-diazepan-6-ol
• 别名: 1-(1H-imidazol-4-ylmethyl)-4-(1H-indol-6-ylcarbonyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 12.894505
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.58206093
• LogD (pH = 7.4): 0.22713569
• Log P: 0.27425987
• 摩尔折射率: 95.0741 cm^3
• 极化性: 37.236248 Å^3
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.16
• LOG S: -1.99
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 3